3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium

C43H28IrN3- — CID 140786291

IUPAC3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
SMILES[Ir].[c-]1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4ccccc4)c3)n2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C43H28N3.Ir/c1-3-12-30(13-4-1)32-18-9-21-36(24-32)41-28-42(37-22-10-19-33(25-37)31-14-5-2-6-15-31)46-43(45-41)38-23-11-20-35(26-38)40-27-34-16-7-8-17-39(34)29-44-40;/h1-19,21-29H;/q-1;
InChIKeyPLYQPUVNERLNED-UHFFFAOYSA-N
MW778.94 g/mol
LogP10.82
Rot. Bonds6

About 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium

3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140786291) has the molecular formula C43H28IrN3- and a molecular weight of 778.94 g/mol. Its IUPAC name is 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID140786291
Molecular FormulaC43H28IrN3-
Molecular Weight778.94 g/mol
Exact Mass779.19
IUPAC Name3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
SMILES[Ir].[c-]1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4ccccc4)c3)n2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C43H28N3.Ir/c1-3-12-30(13-4-1)32-18-9-21-36(24-32)41-28-42(37-22-10-19-33(25-37)31-14-5-2-6-15-31)46-43(45-41)38-23-11-20-35(26-38)40-27-34-16-7-8-17-39(34)29-44-40;/h1-19,21-29H;/q-1;
InChIKeyPLYQPUVNERLNED-UHFFFAOYSA-N
XLogP10.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.94
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786374
3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786199
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline
CID 140786386
3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786479
3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786256
1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140587086
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786454
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 122427585

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (CID 140786291) is 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is [Ir].[c-]1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4ccccc4)c3)n2)cc1-c1cc2ccccc2cn1.
What is the InChIKey of 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is PLYQPUVNERLNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N3.Ir/c1-3-12-30(13-4-1)32-18-9-21-36(24-32)41-28-42(37-22-10-19-33(25-37)31-14-5-2-6-15-31)46-43(45-41)38-23-11-20-35(26-38)40-27-34-16-7-8-17-39(34)29-44-40;/h1-19,21-29H;/q-1;.
What are the key properties of 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 778.94 g/mol, XLogP of 10.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140786291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).